CID 139048397

C28H22N6O4 — CID 139048397

IUPAC1-benzyl-5-nitroindazole
SMILESC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2.C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChIInChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2
InChIKeyGVXBKNQLDIAPFC-UHFFFAOYSA-N
MW506.50 g/mol
LogP—
Rot. Bonds4

About CID 139048397

CID 139048397 (PubChem CID 139048397) has the molecular formula C28H22N6O4 and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-benzyl-5-nitroindazole.

Molecular Properties

Compound NameCID 139048397
PubChem CID139048397
Molecular FormulaC28H22N6O4
Molecular Weight506.50 g/mol
Exact Mass506.17
IUPAC Name1-benzyl-5-nitroindazole
SMILESC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2.C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2
InChIInChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2
InChIKeyGVXBKNQLDIAPFC-UHFFFAOYSA-N
XLogP—
TPSA127.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity325

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 139048397 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-5-nitro-2H-indazole
CID 97550
1-(2-methylphenyl)-4,6-dinitro-1H-indazole
CID 3932660
6-nitro-2-(3-nitrophenyl)-2H-indazole
CID 4413334
1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
2-benzyl-5-nitro-2H-indazole
CID 4653102
1-Methyl-5-nitro-1H-indazole
CID 280211
Methyl-(5-nitro-indol-1-yl)-pyridin-4-yl-amine
CID 10635585
2-Ethyl-4-nitro-2H-indazole
CID 10987078
1-ethyl-4-nitro-1H-indazole
CID 59548701
4,6-dinitro-1-(4-nitrophenyl)-1H-indazole
CID 3996802
5-Nitro-2-phenylindazole
CID 2866090
N,N-Dimethyl-2-(5-nitro-1H-indazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 215739

Frequently Asked Questions

What is the IUPAC name of CID 139048397?
The IUPAC name of CID 139048397 (CID 139048397) is 1-benzyl-5-nitroindazole.
What is the SMILES notation for CID 139048397?
The canonical SMILES for CID 139048397 is C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2.C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C=N2.
What is the InChIKey of CID 139048397?
The InChIKey is GVXBKNQLDIAPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11N3O2/c2*18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h2*1-9H,10H2.
What are the key properties of CID 139048397?
CID 139048397 has a molecular weight of 506.50 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139048397 is sourced from PubChem (CID 139048397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).